bis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel

C156H240NiO8S4-4 — CID 59560822

IUPACbis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2ccc(C([S-])C([S-])c3ccc(/C=C/c4ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)cc3)cc2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1ccc(/C=C/c2ccc(C([S-])C([S-])c3ccc(/C=C/c4ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)cc3)cc2)cc1OCCCCCCCCCCCC.[Ni]
InChIInChI=1S/2C78H122O4S2.Ni/c2*1-5-9-13-17-21-25-29-33-37-41-61-79-73-59-53-69(65-75(73)81-63-43-39-35-31-27-23-19-15-11-7-3)47-45-67-49-55-71(56-50-67)77(83)78(84)72-57-51-68(52-58-72)46-48-70-54-60-74(80-62-42-38-34-30-26-22-18-14-10-6-2)76(66-70)82-64-44-40-36-32-28-24-20-16-12-8-4;/h2*45-60,65-66,77-78,83-84H,5-44,61-64H2,1-4H3;/p-4/b2*47-45+,48-46+;
InChIKeySJPNIGMECRIAFW-MDCWHYCBSA-J
MW2430.59 g/mol
LogP50.20
Rot. Bonds110

About bis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel

bis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel (PubChem CID 59560822) has the molecular formula C156H240NiO8S4-4 and a molecular weight of 2430.59 g/mol. Its IUPAC name is bis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel.

Molecular Properties

Compound Namebis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel
PubChem CID59560822
Molecular FormulaC156H240NiO8S4-4
Molecular Weight2430.59 g/mol
Exact Mass2427.66
IUPAC Namebis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2ccc(C([S-])C([S-])c3ccc(/C=C/c4ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)cc3)cc2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1ccc(/C=C/c2ccc(C([S-])C([S-])c3ccc(/C=C/c4ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)cc3)cc2)cc1OCCCCCCCCCCCC.[Ni]
InChIInChI=1S/2C78H122O4S2.Ni/c2*1-5-9-13-17-21-25-29-33-37-41-61-79-73-59-53-69(65-75(73)81-63-43-39-35-31-27-23-19-15-11-7-3)47-45-67-49-55-71(56-50-67)77(83)78(84)72-57-51-68(52-58-72)46-48-70-54-60-74(80-62-42-38-34-30-26-22-18-14-10-6-2)76(66-70)82-64-44-40-36-32-28-24-20-16-12-8-4;/h2*45-60,65-66,77-78,83-84H,5-44,61-64H2,1-4H3;/p-4/b2*47-45+,48-46+;
InChIKeySJPNIGMECRIAFW-MDCWHYCBSA-J
XLogP50.20
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds110
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002430.59
LogP ≤ 550.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene
CID 167643025
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CID 42624735
4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene
CID 162476666
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
CID 102415017
N-[3,5-bis[(E)-2-(3,4-didecoxyphenyl)ethenyl]phenyl]-3,4-didecoxybenzamide
CID 132525943
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
CID 102237302
3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828888
(1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 177472984
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of bis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel?
The IUPAC name of bis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel (CID 59560822) is bis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel.
What is the SMILES notation for bis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel?
The canonical SMILES for bis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel is CCCCCCCCCCCCOc1ccc(/C=C/c2ccc(C([S-])C([S-])c3ccc(/C=C/c4ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)cc3)cc2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1ccc(/C=C/c2ccc(C([S-])C([S-])c3ccc(/C=C/c4ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)cc3)cc2)cc1OCCCCCCCCCCCC.[Ni].
What is the InChIKey of bis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel?
The InChIKey is SJPNIGMECRIAFW-MDCWHYCBSA-J. The full InChI is InChI=1S/2C78H122O4S2.Ni/c2*1-5-9-13-17-21-25-29-33-37-41-61-79-73-59-53-69(65-75(73)81-63-43-39-35-31-27-23-19-15-11-7-3)47-45-67-49-55-71(56-50-67)77(83)78(84)72-57-51-68(52-58-72)46-48-70-54-60-74(80-62-42-38-34-30-26-22-18-14-10-6-2)76(66-70)82-64-44-40-36-32-28-24-20-16-12-8-4;/h2*45-60,65-66,77-78,83-84H,5-44,61-64H2,1-4H3;/p-4/b2*47-45+,48-46+;.
What are the key properties of bis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel?
bis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel has a molecular weight of 2430.59 g/mol, XLogP of 50.20, 110 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel is sourced from PubChem (CID 59560822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).